2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile

C15H18N4 — CID 168542154

IUPAC2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile
SMILESCCN(CC)Cc1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C15H18N4/c1-3-19(4-2)12-13-5-7-15(8-6-13)18-11-14(9-16)10-17/h5-8,11,18H,3-4,12H2,1-2H3
InChIKeyWDIPJJICRVYFKU-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.87
Rot. Bonds6

About 2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile

2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile (PubChem CID 168542154) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile
PubChem CID168542154
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile
SMILESCCN(CC)Cc1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C15H18N4/c1-3-19(4-2)12-13-5-7-15(8-6-13)18-11-14(9-16)10-17/h5-8,11,18H,3-4,12H2,1-2H3
InChIKeyWDIPJJICRVYFKU-UHFFFAOYSA-N
XLogP2.87
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile (CID 168542154) is 2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile is CCN(CC)Cc1ccc(NC=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile?
The InChIKey is WDIPJJICRVYFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-3-19(4-2)12-13-5-7-15(8-6-13)18-11-14(9-16)10-17/h5-8,11,18H,3-4,12H2,1-2H3.
What are the key properties of 2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile?
2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile has a molecular weight of 254.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).